CID 107056

1h-imidazolium, 4,5-dihydro-1-(2-hydroxyethyl)-3-(2-hydroxy-3-sulfopropyl)-2-undecyl-, inner salt, sodium salt (1:1)

Structural Information

Molecular Formula
C19H39N2O5S
SMILES
CCCCCCCCCCCC1=[N+](CCN1CCO)CC(CS(=O)(=O)O)O
InChI
InChI=1S/C19H38N2O5S/c1-2-3-4-5-6-7-8-9-10-11-19-20(14-15-22)12-13-21(19)16-18(23)17-27(24,25)26/h18,22-23H,2-17H2,1H3/p+1
InChIKey
UYSSRRBVNUMQSN-UHFFFAOYSA-O
Compound name
2-hydroxy-3-[3-(2-hydroxyethyl)-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

65
Patents

407.25797 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.26525 197.8
[M+Na]+ 430.24719 203.7
[M+NH4]+ 425.29179 200.8
[M+K]+ 446.22113 200.9
[M-H]- 406.25069 194.5
[M+Na-2H]- 428.23264 195.7
[M]+ 407.25742 197.8
[M]- 407.25852 197.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.